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At least 937 records · Page 52

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

On the Statistical Uncertainty of Monte Carlo-Calculated Scattering Sensitivities

Sensitivity coefficients calculated with Monte Carlo codes are widely used for nuclear data uncertainty quantification in the modeling and simulation of complex 3D reactor systems. This study systematically compares sensitivity coefficients and associated statistical uncertainties for the multiplication factor and fuel temperature reactivity across multiple Monte Carlo codes (SCALE/KENO, SCALE/Shift, MCNP, and Serpent) using simple models representing light-water reactors and advanced reactor concepts. For multiplication factor sensitivities, statistical uncertainties are generally acceptable, although scattering sensitivities show significantly larger statistical uncertainties than, for example, fission and capture reactions. Fuel temperature reactivity sensitivities show significantly larger statistical uncertainties across all reactions. Elastic scattering sensitivities are the most problematic: all Monte Carlo codes fail to resolve energy-dependent coefficients, and they produce dramatically different energy-collapsed values. Critically, the use of these sensitivity coefficients in nuclear data uncertainty propagation leads to reduced statistical uncertainties in individual uncertainty contributions. This can lead to the masking of unusable sensitivity coefficients and producing misleading uncertainty results. The findings of this study show that new or enhanced methods are needed to improve Monte Carlo elastic scattering sensitivity calculations. Additionally, this study shows the relevance of verifying sensitivity coefficients through direct perturbation calculations for individual nuclide reactions, instead of only for total cross sections as commonly done.

Bostelmann, Rike [ORNL] (ORCID:0000000165968088)↗

Resilient Information Architecture Platform for Smart Grid (RIAPS)

A number of emerging trends will substantially alter the operation and control of the electric grid over the next several decades. These trends include ensuring resiliency under severe weather events, increasing integration of renewable electricity generation, supporting changing electricity demand patterns, and the improving cost effectiveness of distributed energy resources. To address these challenges, the future “Smart Grid” management will need to transition from centralized to coordinated distributed control paradigm. Reliable operation of the Smart Grid depends on distributed intelligence realized through software applications that run on distributed computing devices attached to the power system to collect data and collaboratively manage resources. However, much of the existing software for Smart Grid-enabled devices is either proprietary or developed with custom solutions, which limits interoperability among the heterogeneous devices and hinders the ability to manage system-level reliability, security, and resiliency requirements. Additionally, this approach makes Smart Grid applications hard to maintain, evolve, verify, and replace; resulting in high development and deployment costs. Further development of the Smart Grid requires a reusable software base-layer to move from hard-coded functionality to a plug-and-play architecture capable of managing system-level objectives and constraints in addition to providing consistent common services across heterogeneous devices and applications. Vanderbilt University, in collaboration with North Carolina State University and Washington State University has developed a foundation ‘software platform’ for developing and deploying robust, reliable, effective and secure software applications for the Smart Grid. The Resilient Information Architecture Platform for the Smart Grid (RIAPS) provides core services for building effective and powerful smart grid applications. It offers unique services for real-time data dissemination, fault tolerance, and coordination across apps distributed over the network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Coupling of CTF and RELAP5-3D Within an Enhanced Fidelity Nuclear Power Plant Simulator

A robust and accurate multiphysics engineering simulator is being developed to model the core behavior and system response of pressurized water reactors. This simulator relies on the NESTLE and CTF computer codes to model the neutronics and thermal hydraulics (TH), respectively, inside the core on a nodal scale and on the Reactor Excursion and Leak Analysis Program—Three Dimensional (RELAP5-3D) to model the entire nuclear steam supply system. The RELAP5-3D model includes highly detailed nodalization and multidimensional flow modeling throughout the vessel. Previously, pin-resolved data generated via the Virtual Environment for Reactor Analysis core simulator were used to improve the accuracy of the NESTLE core predictions. The engineering simulator being developed as part of this work uses the 3KEYMASTER platform to couple the enhanced NESTLE model to a nodal-fidelity CTF model to balance run time with accuracy; NESTLE provides node-dependent powers to CTF, and CTF provides node-dependent coolant densities and fuel temperatures to NESTLE.An overlapping domain approach is used for the core TH in which RELAP5-3D provides core boundary conditions based on the system response and CTF provides a node-dependent coolant heating rate to the RELAP5-3D core solution. In the preliminary TH demonstration discussed in this paper, CTF and RELAP5-3D provided similar steady-state core predictions, indicating the hydraulic compatibility between the codes, as well as reasonable and expected behavior under hypothetical transient conditions. This provides an initial step in ongoing efforts toward a robust, multiscale TH/neutronics engineering simulator capability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

GeoCricket

SAND2025-12229O Geospatial Critical Infrastructure and Census Data Stockpile Tool (GeoCricket) is a set of functions that collect critical infrastructure and census data for use in the Resilient Node Cluster Analysis Tool (ReNCAT) and Quantum Geographic Information System Social Burden Calculator. It can also act to inform other place-based work. The code queries public-facing Representational State Transfer (REST) servers to collect geospatial data related to a specific area. It then exports that data as standard geographic information system file types or as a .csv file. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Haines, John↗

Transfer functions for Q A /Q B international regulatory limits for the safe transport of radioactive materials

This paper presents a proposed revision of the International Atomic Energy Agency transport regulations, related to the A 1 and A 2 limit values used to determine the radioactive transport classification. Based on the 'Q system', a novel methodology was introduced to derive Q A and Q B values related to scenarios involving external exposure from a distant source. These values are key parameters that respectively represent the total effective dose and total equivalent dose to the skin, from all primary and secondary particles contributing to radiation exposure. The International Working Group (WG A 1 /A 2 ) is established and associated with the TRANSSC Technical Expert Group on Radiation Protection. A review of the A 1 and A 2 values is performed in response to identified limitations within the existing Q system. The followed approach is based on Monte Carlo simulations that enabled the development of transfer functions aimed at reducing computational time and increasing the flexibility of dose evaluations for any radionuclide with known particle emission spectra. This method allows updating the Q A and Q B values to account for future data evolutions (decay data, fluence-to-dose conversion coefficients) and standardizing the calculation of regulation limits across all referenced radionuclides and scenarios related to external exposure. The transfer functions are established using three Monte Carlo simulation codes—FLUKA, Geant4, and MCNP—and address the previous limitations of the 'Q system', reflecting the latest International Commission for Radiation Protection recommendations and improvements in calculation techniques. The results of the WG show consistent agreement across the codes, with minor discrepancies observed at low primary energies due to statistical uncertainties and different handling of stopping power for electrons/positrons in the codes. This revised approach aligns with current standards and recommendations, ensuring that the radiological consequences of transport accidents are acceptable for the new A 1 and A 2 limits from a radiological protection perspective.

61 RADIATION PROTECTION AND DOSIMETRY↗

Thermal Analysis Evaluations Using the Dry Cask Simulator

Different thermal analysis models were developed to simulate the dry cask simulator (DCS). The DCS is an experiment designed to simulate dry storage of a single boiling water reactor fuel assembly under a variety of heat loads and internal pressures. The DCS was set up and tested in both a vertical and horizontal configuration to determine cladding temperatures in vertical and horizontal dry cask storage systems. The models included a detailed STAR-CCM+ model with the fuel assembly geometry explicitly modeled, a porous STAR-CCM+ model with the fuel assembly geometry modeled as porous media region with calculated effective properties, and a COBRA-SFS model. COBRA-SFS is a thermal-hydraulic code developed for steady-state and transient analysis of multi assembly spent-fuel storage and transportation systems. STAR-CCM+ is a commercial computation fluid dynamics (CFD) code. Both a detailed and porous STARCCM+ model were developed to look at the effective thermal conductivity (keff) approach to modeling a fuel assembly. A keff fuel model is typically model in CFD thermal analyses due to its significantly lower computational costs. The models were run for a combination of low and high canister pressures (100 kPa and 800 kPa) and low and high internal heat loads (0.5 kW and 5 kW). Results from all three models were compared against experimental data taken from the DCS for the peak cladding temperature (PCT) and inlet air mass flow.

Suffield, Sarah R.↗

Ray-tracing analysis for cross-polarization scattering diagnostic on MAST-upgrade spherical tokamak

A combined Doppler backscattering/cross-polarization scattering (DBS/CPS) system is being deployed on MAST-U for simultaneous measurements of local density turbulence, turbulence flows, and magnetic turbulence. In this design, CPS shares the probing beam with the DBS and uses a separate parallel-viewing receiver system. In this study, we utilize a modified GENRAY 3D ray-tracing code to simulate the propagation of the probing and scattered beams. The contributions of different scattering locations along the entire beam trajectories are considered, and the corresponding local B̃ wavenumbers are estimated using the wavevector matching criterion. The wavenumber ranges of the local B̃ that are detectable to the CPS system are explored for simulated L- and H-mode plasmas.

Hong, R. (ORCID:0000000347508015)↗

Stability analysis of Monte Carlo burnup calculation based on PWR fuel rods

The existing Monte Carlo burnup algorithms may give some unstable results when using multiple burnable cells during burnup calculations. A very small time step is required to maintain the stability of the system, which pose some limits for the realistic applications. In this paper, we firstly repeat the instability issue by using a Monte Carlo code based on a typical PWR fuel rod model. Then, a theoretical stability analysis was carried out by using the perturbation theory in order to get a better understanding about the property of system stability. We determine a perturbation matrix which relates some main influence factors, such as the time step and the height of fuel rod, it can help people estimate the stability of burnup calculation system and the results are quantitatively consistent with the Monte Carlo code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Collision Tracking in OpenMC: Methods and Applications in Neutron Noise, Neutron Imaging, Time-of-Flight, and Multiplicity Counting

We present the development and application of a collision tracking feature within the OpenMC Monte Carlo particle transport code, designed for diverse applications such as neutron spectroscopy, scatter camera system, neutron noise, and multiplicity counting simulations. This feature enables the tracking of individual particle collisions, with potential applications in nuclear nonproliferation, reactor physics, and nuclear security. Additionally, the feature holds potential for the calibration of neutron detectors, specifically in converting light output into energy deposited within the detectors. The implementation consists of a set of filters—such as reaction type, energy, cell, and material—that constrain the set of collisions that are tracked, extensions to the Python API to enable simple input specification, and support for writing either OpenMC’s native HDF5-based format or the Monte Carlo particle list format. This feature was added to the official OpenMC release in version 0.15.3. In this work, the feature will be applied to showcase scenarios such as time-of-flight simulations, scatter-camera imaging for neutron source localization, neutron-noise analysis to extract integral kinetic parameters such as the prompt decay constant α, and multiplicity counting to estimate the mass of special nuclear materials. Ultimately, this feature aims to expand the application scope of open-source Monte Carlo particle transport codes such as OpenMC.

Monte Carlo code↗

Scalable Comparative Visualization of Ensembles of Call Graphs

Optimizing the performance of large-scale parallel codes is critical for efficient utilization of computing resources. Code developers often explore various execution parameters, such as hardware configurations, system software choices, and application parameters, and are interested in detecting and understanding bottlenecks in different executions. They often collect hierarchical performance profiles represented as call graphs, which combine performance metrics with their execution contexts. The crucial task of exploring multiple call graphs together is tedious and challenging because of the many structural differences in the execution contexts and significant variability in the collected performance metrics (e.g., execution runtime). In this paper, we present Ensemble CallFlow to support the exploration of ensembles of call graphs using new types of visualizations, analysis, graph operations, and features. We introduce ensemble-Sankey , a new visual design that combines the strengths of resource-flow (Sankey) and box-plot visualization techniques. Whereas the resource-flow visualization can easily and intuitively describe the graphical nature of the call graph, the box plots overlaid on the nodes of Sankey convey the performance variability within the ensemble. Our interactive visual interface provides linked views to help explore ensembles of call graphs, e.g., by facilitating the analysis of structural differences, and identifying similar or distinct call graphs. Finally, we demonstrate the effectiveness and usefulness of our design through case studies on large-scale parallel codes.

97 MATHEMATICS AND COMPUTING↗

GPU Acceleration of Large-Scale Full-Frequency GW Calculations

Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at scale on the latest leadership high-performance computing systems it is possible to extend the scope of GW calculations. Here, we present a GPU acceleration study of the full-frequency GW method as implemented in the WEST code. Excellent performance is achieved through the use of (i) optimized GPU libraries, e.g., cuFFT and cuBLAS, (ii) a hierarchical parallelization strategy that minimizes CPU-CPU, CPU-GPU, and GPU-GPU data transfer operations, (iii) nonblocking MPI communications that overlap with GPU computations, and (iv) mixed precision in selected portions of the code. A series of performance benchmarks has been carried out on leadership high-performance computing systems, showing a substantial speedup of the GPU-accelerated version of WEST with respect to its CPU version. Good strong and weak scaling is demonstrated using up to 25 920 GPUs. Finally, we showcase the capability of the GPU version of WEST for large-scale, full-frequency GW calculations of realistic systems, e.g., a nanostructure, an interface, and a defect, comprising up to 10 368 valence electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-Power Electric Vehicle Charging Hub Integration Platform (eCHIP): Design Guidelines and Specifications for DC Distribution-Based Charging Hub

Managed under U.S. Department of Energy (DOE)-funded EVs@Scale Consortium, High-Power Electric Vehicle Charging Hub Integration Platform (eCHIP) project aims to design and develop a high-power, interoperable charging experimental platform to research, develop, and demonstrate the integration and control approaches for a DC distribution-based high-power charging (HPC) system. The eCHIP project addresses the crucial need to design and validate efficient, low-cost, reliable, and interoperable solutions for DC-coupled charging hub ('DC hub' for short). This report explains the design, development, and implementation process of the experimental platform for the DC hub. The utilization of DC distribution holds significant potential for enhancing the operation of an HPC station architecture. However, there are challenges establishing the DC hub, including interoperability, commoditization, distributed energy resource integration, stability, DC protection, and lack of common system level controllers. To address these challenges, a testing setup is required that accommodates commercial off-the-shelf (COTS) products as well as novel, in-house designed solutions to evaluate different use cases at rated power and voltage levels.

33 ADVANCED PROPULSION SYSTEMS↗

Benchmark of the KGMf with a coupled Boltzmann equation solver

The Kinetic Global Model framework (KGMf) is an open-source general-purpose global model (spatially averaged) simulation code developed to explore the reaction kinetics and pathways in plasma discharge systems. It contains species continuity and electron energy balance equations, with a time-dependent evaluated electron energy distribution function (EEDF) for electron impact reactions. The EEDF is utilized to determine the rate coefficients for electron impact reactions, which can have profound impact on the temporal evolutions of plasma parameters. Previously, the EEDF was commonly assumed as Maxwellian or an analytical function of the effective electron temperature. In this work, the KGMf is coupled with a Boltzmann equation (BE) solver to self-consistently compute the EEDF. The EEDF evolution frequency is determined based on relative changes of the reduced electric field. The KGMf is benchmarked with the ZDPlasKin code based on high-pressure low-temperature argon plasma discharge cases. Additionally, the temporal evolutions of reduced electric field, electron temperature, EEDF, reaction rates, and species densities, are obtained and compared under different discharge conditions, showing good agreement between the KGMf and the ZDPlasKin simulations. The application of the KGMf for predicting breakdown times in high power microwave discharges is also presented, which shows qualitative agreement with particle-in-cell simulations. The KGMf can be further applied for more complicated plasma discharge systems, where the reaction kinetics are more intricate (e.g., plasma-assisted combustion systems).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

Transition of SRT Source Term Software to Modern Version Control System to Enable More Efficient Verification, Validation, and User Engagement

The Simplified Radionuclide Transport (SRT) code assists in reactor design and licensing by providing a detailed analysis of radionuclide transport under specific transient scenarios. This analysis is essential for ensuring that reactors meet safety and regulatory standards before they are authorized to operate. Mechanistic source term analysis, which involves a realistic evaluation of radionuclide behavior from the source to the environment, is a key component of this process. It provides a comprehensive understanding of potential release scenarios, supporting the development of robust safety measures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Study on Establishment of Scenario Considering to Location and Treatment for Waste Tracking System

Radioactive waste of domestic generated KAERI, KHNP and KNFC etc. Agency of radioactive waste generation have each waste tracking system and waste streaming. We need to establish integrated waste classification for waste tracking and management efficiency. This study main point is the integration of radioactive waste classification and the cording of domestic generators, waste disposal site, etc. We also created a scenario through this coding. First, This study was able to identify the status of domestic radioactive Waste Tracking System. Second, through this study, WTS scenarios were prepared by analyzing each waste management agency and transportation report. If WTS scenario establish from integration of waste streaming, it will be possible tracking, back tracking and management of radioactive waste more efficiency. Third, This study coded all the sources of radioactive waste generators, acceptor agency, waste classification and treatment. Using this code, we tracking the scenario from generator to acceptor and display it as bar-code. Also, if we later convert this bar-code to a Qr-code, it thought that it will be easier tracking radioactive waste.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗